ACCESSION: MSBNK-Eawag-EQ310801
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3108
CH$NAME: Dinotefuran
CH$NAME: 2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H14N4O3
CH$EXACT_MASS: 202.10659
CH$SMILES: [O-][N+](=O)NC(=N/C)\NCC1CCOC1
CH$IUPAC: InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
CH$LINK: CAS
165252-70-0
CH$LINK: CHEBI
39184
CH$LINK: PUBCHEM
CID:197701
CH$LINK: INCHIKEY
YKBZOVFACRVRJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
171124
CH$LINK: COMPTOX
DTXSID7034549
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 203.1137
MS$FOCUSED_ION: PRECURSOR_M/Z 203.1139
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-01t9-2900000000-b6cea13ce1611a696677
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -2.24
57.0445 C2H5N2+ 1 57.0447 -4.29
58.0525 C2H6N2+ 1 58.0525 -1.54
71.0603 C3H7N2+ 1 71.0604 -1.05
72.0443 C3H6NO+ 1 72.0444 -1.81
72.0555 C2H6N3+ 1 72.0556 -1.99
72.0807 C4H10N+ 1 72.0808 -1.19
73.0634 C2H7N3+ 1 73.0634 -1.08
74.0712 C2H8N3+ 1 74.0713 -1.13
83.0491 C5H7O+ 1 83.0491 -0.26
86.0712 C3H8N3+ 1 86.0713 -0.62
87.079 C3H9N3+ 1 87.0791 -1.13
98.0712 C4H8N3+ 1 98.0713 -0.55
99.0791 C4H9N3+ 1 99.0791 -0.09
99.0916 C5H11N2+ 1 99.0917 -0.45
100.0868 C4H10N3+ 1 100.0869 -0.84
101.0947 C4H11N3+ 1 101.0947 -0.78
112.0869 C5H10N3+ 1 112.0869 -0.57
113.0947 C5H11N3+ 1 113.0947 -0.87
114.1024 C5H12N3+ 1 114.1026 -1.35
119.0688 C3H9N3O2+ 1 119.0689 -0.99
126.1025 C6H12N3+ 1 126.1026 -0.59
127.0867 C6H11N2O+ 1 127.0866 0.63
127.1103 C6H13N3+ 1 127.1104 -0.7
128.0818 C5H10N3O+ 1 128.0818 -0.46
128.1182 C6H14N3+ 1 128.1182 -0.42
129.0896 C5H11N3O+ 1 129.0897 -0.8
129.1257 C6H15N3+ 1 129.126 -2.55
141.1021 C7H13N2O+ 1 141.1022 -0.99
144.1131 C6H14N3O+ 1 144.1131 -0.2
145.0845 C5H11N3O2+ 1 145.0846 -0.68
145.1212 C6H15N3O+ 1 145.121 1.91
156.1131 C7H14N3O+ 1 156.1131 -0.25
157.1209 C7H15N3O+ 1 157.121 -0.6
161.1158 C6H15N3O2+ 1 161.1159 -0.61
172.1079 C7H14N3O2+ 1 172.1081 -0.66
173.1158 C7H15N3O2+ 1 173.1159 -0.51
203.1137 C7H15N4O3+ 1 203.1139 -0.97
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0493 28392.5 1
57.0445 178697.1 7
58.0525 159487.9 6
71.0603 265856.6 11
72.0443 214421.4 8
72.0555 84817.8 3
72.0807 217431.6 9
73.0634 3449195.2 144
74.0712 646973.7 27
83.0491 73180.3 3
86.0712 484130.9 20
87.079 9396305 393
98.0712 108402.1 4
99.0791 134085.9 5
99.0916 108246.4 4
100.0868 4625309.1 193
101.0947 456900.8 19
112.0869 2283988.9 95
113.0947 11585926 485
114.1024 12456231.9 521
119.0688 97556 4
126.1025 72207.8 3
127.0867 132860.6 5
127.1103 1178183.3 49
128.0818 301204.9 12
128.1182 1656040.1 69
129.0896 23850880.4 999
129.1257 2431374.6 101
141.1021 168011.1 7
144.1131 54649.4 2
145.0845 602152.1 25
145.1212 83932.4 3
156.1131 770311.2 32
157.1209 4416307.7 184
161.1158 158321 6
172.1079 116064 4
173.1158 610193.6 25
203.1137 4100884.9 171
//
